CID 9547457

(5e,7e)-1-methyl-a-nor-(2,3)-(9,10)-diseco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C(\CO)/C(=C)C(C)(C)O)C
InChI
InChI=1S/C27H46O3/c1-19(10-8-16-25(3,4)29)23-14-15-24-21(11-9-17-27(23,24)7)12-13-22(18-28)20(2)26(5,6)30/h12-13,19,23-24,28-30H,2,8-11,14-18H2,1,3-7H3/b21-12+,22-13-/t19-,23-,24+,27-/m1/s1
InChIKey
LLNHTUSARYKCRM-OCKWTXSCSA-N
Compound name
(2E)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methyl-3-methylidenepentane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.3447 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.9
[M+Na]+ 441.33392 210.1
[M-H]- 417.33742 208.2
[M+NH4]+ 436.37852 223.9
[M+K]+ 457.30786 204.6
[M+H-H2O]+ 401.34196 207.7
[M+HCOO]- 463.34290 214.5
[M+CH3COO]- 477.35855 224.2
[M+Na-2H]- 439.31937 204.8
[M]+ 418.34415 205.8
[M]- 418.34525 205.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.